6-(diethylamino)-4-(2,3,10,11-tetrahydro-1H-5-oxatetraphen-4-ylmethylidene)-1,2,3,4-tetrahydro-10λ4-xanthen-10-ylium perchlorate

• ChemBase编号: 156522
• 分子式: C35H36ClNO6
• 平均质量: 602.11644
• 单一同位素质量: 601.22311556
• SMILES: CCN(CC)c1ccc2cc3c([o+]c2c1)/C(=C/C1=C2C(=CC4=C(O2)c2ccccc2CC4)CCC1)/CCC3.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CCN(c1ccc2c(c1)[o+]c1c(c2)CCC/C/1=C\C1=C2OC3=C(C=C2CCC1)CCc1c3cccc1)CC
• InChI: InChI=1S/C35H36NO2.ClHO4/c1-3-36(4-2)30-18-17-24-19-25-10-7-11-26(33(25)37-32(24)22-30)20-27-12-8-13-28-21-29-16-15-23-9-5-6-14-31(23)35(29)38-34(27)28;2-1(3,4)5/h5-6,9,14,17-22H,3-4,7-8,10-13,15-16H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: NEPJVIZAIQTOPR-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 6-(diethylamino)-4-(2,3,10,11-tetrahydro-1H-5-oxatetraphen-4-ylmethylidene)-1,2,3,4-tetrahydro-10λ^4-xanthen-10-ylium perchlorate
• IUPAC传统名: 3-(diethylamino)-5-(2,3,10,11-tetrahydro-1H-5-oxatetraphen-4-ylmethylidene)-7,8-dihydro-6H-10λ^4-xanthen-10-ylium perchlorate
• 别名: 6-(Diethylamino)-1,2,3,4-tetrahydro-4-[(5,8,9,10- tetrahydro-6H-benzo[c]xanthen-11-yl)methylene]xanthylium perchlorate; Fluorescent red NIR 880

登记号

• CAS号: 177194-52-4
• MDL号: MFCD04040041
• Beilstein号: 7851212
• PubChem SID: 24851414; 162250659
• PubChem CID: 16211429

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.59802
• LogD (pH = 7.4): 6.5980988
• Log P: 6.5981
• 摩尔折射率: 170.6891 cm^3
• 极化性: 60.82546 Å^3
• 极化表面积: 25.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: for fluorescence
• Empirical Formula (Hill Notation): C35H36ClNO6

详细说明

Sigma Aldrich - 19006

Other Notes
Cyanine near-infrared-absorbing acidochromic dye1.